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- ChemComp-SMU: [5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]ma... -

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Basic information

EntryDatabase: PDB chemical components / ID: SMU
NameName: [5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese

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Chemical information

Composition
Formula: C32H20MnN4 / Number of atoms: 57 / Formula weight: 515.466 / Formal charge: 2
Others

7jrq

Type: non-polymer / PDB classification: HETAIN / Three letter code: SMU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JRQ
History
Create componentAug 13, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
CACTVS 3.385c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn]56n7c(ccc27)C=C8C=CC(=[N+]58)C(=C9C=CC(=C4)[N]69)c%10ccccc%10
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)C=C8)c9ccccc9)cc1[n+]6c2C=C1

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SMILES CANONICAL

CACTVS 3.385c1ccc(cc1)C2=C3C=CC4=[N@+]3[Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C9C=CC(=C4)[N@@]69)c%10ccccc%10
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)C=C8)c9ccccc9)cc1[n+]6c2C=C1

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InChI

InChI 1.03InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24;/h1-20H;/q-2;+4/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-;

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InChIKey

InChI 1.03DJKZAHBUCCSCPB-RIEOGESVSA-N

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PDB entries

Showing all 1 items

PDB-7jrq:
Crystallographically Characterized De Novo Designed Mn-Diphenylporphyrin Binding Protein

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